Advances in quantum chemistry

著者

• Löwdin, Per Olov
• Sabin, John R.
• Zerner, Michael C.
• Brändas, Erkki

書誌事項

Advances in quantum chemistry

edited by Per-Olov Löwdin

Academic Press, 1964-

• v. 1
• v. 2
• v. 3
• v. 4
• v. 5
• v. 6
• v. 7
• v. 8
• v. 9
• v. 10
• v. 11
• v. 12
• v. 13
• v. 14
• v. 15
• v. 16
• v. 17
• v. 18
• v. 19
• v. 20
• v. 21
• v. 22
• v. 23
• v. 24
• v. 25
• v. 26
• v. 27
• v. 28
• v. 29
• v. 30
• v. 34
• v. 43
• v. 49
• v. 51
• v. 56
• v. 61
• v. 62
• v. 64
• v. 66
• v. 70
• v. 74
• v. 75
• v. 77

注記

子書誌あり

Vol. 19- / editor-in-chief, Per-Olov Löwdin ; associate editors, John R. Sabin and Michael C. Zerner

Vol.34- / editor-in-chief, Per-Olov Löwdin ; editors, John R. Sabin, Michael C. Zerner, Erkki Brändas

Vol.39- / editors, John R. Sabin, Erkki Brändas ; founding editor, Per-Olov Löwdin

Includes index

Pub: v. 43- : Elsevier

内容説明・目次

巻冊次

v. 5 ISBN 9780120348053

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 6 ISBN 9780120348060

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 7 ISBN 9780120348077

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 10 ISBN 9780120348107

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 11 ISBN 9780120348114

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 13 ISBN 9780120348138

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 14 ISBN 9780120348145

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

巻冊次

v. 21 ISBN 9780120348213

内容説明

Surveys developments in quantum chemistry, with contributions from leading international researchers. Topics discussed include the matrix foundations of the density functional theory, the Gaussian-type orbitals approach to finite systems, and LDA applications to properties of periodic systems.

目次

• The beginnings and some thoughts on the future, P.C.Hohenberg et al
• density and density matrices in density functional theory, J.E.Harriman
• matrix foundations of density functional theory - the importance of pure-state N-representability in the derivation of extended Kohn-Sham equations, E.V.Ludena and J.Keller
• constrained-search formulation and recent co-ordinate scaling in density functional theory, M.Levy
• density-functional theory of the band gap, M.Schluter and L.J.Sham
• size-consistency, self-interaction correction, and derivative discontinuity in density functional theory, J.P.Perdew
• density functional treatment of excited states, L.N.Oliveira
• self-energy approach to quasiparticle energies using a density functional treatment of dielectric screening, M.S.Hybertsen and S.G.Louie
• response functions and nonlocal approximations, D.C.Langreth and S.H.Vosko
• density-gradient expansions, L.Kleinman and V.Sahni
• magnetic fields and density functional theory, G.Vignale et al
• time-dependent density-functional theory, W.Yang
• integral formulation of density-functional theory, E.K.U.Gross and W.Kohn
• integral formulation of density-functional theory, W.Yang
• density functional reformulation of molecular orbital theories, J.Cioslowski
• the Gausssian-type orbitals density-functional approach to finite systems, B.I.Dunlap and N.Rosch
• local density functional theories of ionic and molecular solids, R.G.Gordon and R.LeSar
• LDA applications to the properties of periodic systems, R.C.Albers.

巻冊次

v. 22 ISBN 9780120348220

内容説明

This volume presents a survey of the current developments in quantum chemistry. Topics covered include molecular orbital theory, the Feynman path integral formalism, the coupled cluster based polarization propagator method, and bounds to atomic and molecular energy functionals.

目次

• The Lennard-Jones paper of 1929 and the foundations of molecular orbital theory, G.G. Hall
• the Feynman path integral formalism - atomic and molecular electronic structure, H. Grinberg and J. Maranon
• transition metal clusters - electronic structure and interaction with hydrogen and oxides, D.E. Ellis et al
• some aspects of the coupled cluster based polarization propagator method, J. Geertsen et al
• bounds to atomic and molecular energy functionals, S.R. Gadre and R.K. Pathak
• atomic natural orbital (ANO) basis sets for quantum chemical calculations, J. Almlof and P.R. Taylor.

巻冊次

v. 23 ISBN 9780120348237

内容説明

This series presents a survey of the current developments in quantum chemistry by leading international reseachers. It is aimed at atomic and molecular structure physicists, chemists and spectroscopists in chemistry and physics departments and industry.

目次

• Theory of molecular auger spectra, H. Agren, et al
• on linear algebra, the least square method, and the search for linear relations by regression analysis in quantum chemistry and other sciences, P.-O. Lowdin
• canonical and noncanonical methods in applications of group theory to physical problems, J.D. Louck and L.C. Biedenharn
• analytical energy gradients in Moller-Plesset perturbation and quadratic configuration interaction methods - theory and application, J. Gauss and D. Cremer
• ab initio molecular orbital calculations of bond index and valency, A.B. Sanningrahi
• chapter references.

巻冊次

v. 24 ISBN 9780120348244

内容説明

"Advances in Quantum Chemistry" is a survey of current developments in a field of investigation that falls between the historically established areas of mathematics, physics, chemistry and biology. With articles written by international researchers, the series aims to provide a single vehicle for following progress in this borderline area. Each volume of "Advances in Quantum Chemistry" contains an index and each chapter includes references. This book is intended for use by atomic and molecular structure physicists, chemists and spectroscopists in chemistry and physics departments and in industry.

目次

• Introduction to group theory for non-rigid molecules, Y.G. Smeyers
• some studies of the General Hartree-Fock method, P.-O. Lowdin and I. Mayer
• many centre AO integral evaluation using cartesian exponential type orbitals (CETOs), R. Carbo and E. Besalu
• equivalence of mathematical objects of interest in chemistry and physics, S. El-Basil and M. Randic.

巻冊次

v. 26 ISBN 9780120348268

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results and insights, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

目次

P. Lazzeretti, M. Defranceschi, and G. Berthier, Rototranslational and Virial Sum Rules for Geometrical Derivatives of Second-Order Properties and Nuclear Electric Hypershieldings. M. Deleuze, J. Delhalle, B.T. Pickup,and J.-L. Calais, Size-Consistency and Size-Intensivity Aspects of Many-Body Greens Function Calculations on Polymers: Characterization of the Convergence of Direct Lattice Self-Energy Summations. S. Shaik and P.C. Hiberty, Valence Bond Mixing and Curve Crossing Diagrams in Chemical Reactivity and Bonding. Y. Luo, H. Agren, P. Jorgensen, and K.V. Mikkelsen, Response Theory and Calculations of Molecular Hyperpolarizabilities. P. Raychev, Quantum Groups: Application to Nuclear and Molecular Spectroscopy. Chapter References. Subject Index.

巻冊次

v. 27 ISBN 9780120348275

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

目次

F.A. Matsen, Freeon Dynamics: A Novel Theory of Atoms and Molecules. H. Agren, O. Vahtras, and B. Minaev, Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules. P.G. Mezey, FunctionalGroups in Quantum Chemistry. M.K. Mishra and M.N. Medikeri, Characterization of Shape and Auger Resonances Using the Dilated One Electron Propagator Method. B. Engels, L.A. Eriksson, and S. Lunell, Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure. P.-O. Lowdin, Some Properties of Linear Functionals and Adjoint Operators. Subject Index.

巻冊次

v. 28 ISBN 9780120348282

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.

目次

• J. Kobus, Diatomic Molecules: Exact Solutions of HF Equations. X. Li and J. Paldus, Perturbation Theory for Low-Spin Open-Shell States. C. Valdemoro, L.M. Tel, and E. Perez-Romero, The Contracted Schrudinger Equation: Some Results S. Wilson, Distributed Gaussian Basis Sets: Some Recent Results and Prospects. B.T. Sutcliffe and D. Moncrieff, The Nuclear Motion Problem in Molecular Physics. F. Muller-Plathe, Combining Quantum Chemistry and Molecular Simulation. S. Canuto and K. Coutinho, Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach. J.R. Sabin, Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study. R. Moszynski, T.G.A. Heijmen,P.E.S. Wormer and A. van der Avoird, Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes. M. Karelson, Quantum Chemistry in Condensed Disordered Media. D. Bielsinska-Waz and J. Karwowski, Determining Shapes of the Molecular Electronic Bands from the Intensity Distribution Moments. T. Korona, R. Mosynski and D. Jeziorski, Convergence Properties of the Symmetry-Adapted Perturbation Theory for the Interaction of Helium Atoms and a Hydrogen Moleculewith a Helium Atom. M. Klobukowski, G.H.F. Diercksen and J.M. Garcia de la Vega, Electron Affinity of SF - 6. C Lavin and I. Martin, The Oxonium Rydberg Radical: Electronic Transitions. B. Batandjieva, I. Miadokova, I. Cernuak, An abInitio Study of Four-Membered Rings. Boranes HBXYYBH
• (X, Y = C, N, O). SiN - 2 and SiN - 4 R. Janoschek, Molecules: An ab Initio Study of Molecules and Electronic Structure, Stability, and Ir Activity P.W. Fowler, S.A. Peebles and A.C. Logan, A Sternheimer-like Response Property of the Bromine Molecule: Electric Field Dependence of the Br Field Gradient. M. Barysz and M. Urban, Molecular Properties of Boron-Coinage Metal Dimers:BCu, BAg, BAu(V)1. E. Kochanski, R. Kelterbaum,S. Klein, M.M. Rohmer, and A. Rahmouni, Decades of Theoretical Work on Protonated Hydrates. O.N. Ventura, M. Kieninger and K. Irving, Density Functional Theory:A Useful Tool for the Study of Free Radicals. B.G. Wybourne, Guesses-Hunches-Formulae-Discoveries. F.J. Smith, M. Sullivan, J. Collis, and S. Loughlin, Applying Artificial Intelligence in Physical Chemistry. W. Duch, Artifical Intelligence Support for Computational Chemistry. P.L. Kilpatrick and N.S. Scott, The Role of Rigorously Specified Abstract Data Types in the Construction of Knowledge-Based Quantum Chemistry Software. Subject Index.

巻冊次

v. 29 ISBN 9780120348299

内容説明

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

目次

L. Kover, Foreword. A. Rosen, Twenty to Thirty Years of DV-X( Calculations: A Survey of Accuracy and Applications. H. Adachi, Electronic State Calculation of Transition Metal Cluster. H. Yukawa and M. Morinaga, The Nature of the Chemical Bond in Hydrogen Storage Compounds. B. Fricke, W.-D. Sepp, T. Bastug, S. Varga, K. Schulze, and J. Anton, Use of the DV-X( Method in the Field of Superheavy Atoms. R. Sekine, H. Nakamatsu, T. Mukoyama, J. Onoe,M. Hirata, M. Kurihara, and H. Adachi, Electronic Structures of Metal Carbides TiC and UC: Similarity and Dissimilarity. G.L. Gustav, Numerical Psuedopotentials within DV-X( Framework. A. Nagy, Density Functional Theory for Excited States.H. Adachi, Theoretical Calculation of Molecular Photoelectron Spectrum by the First-Principles DV-X( Molecular Orbital Method. H. Kimura, S. Imanaga, Y. Hayafunji, and H. Adachi, The Electronic Structure of Silicon Clusters. I. Cserny, Studies of the Valence Band of Tetrahedral Oxyanions. Y. Kowada and D.E. Ellis, Application of the Embedded Cluster Method to the Electronic State of Silicate Glasses. M. Takahashi, G.-C. Lai, K. Ohta, and F. Kanamaru, Bond Strength and ThermalStability of Transition Metal Nitrides. K. Fukushima and H. Endo, Electronic States of Impurities and Their Effect on Material Properties. M. Morishita, K. Koyama, A. Hatamoto, M. Morinaga, and H. Adachi, Electronic States of Oxygen Ions of Molten Slags Used for Iron and Steel Making. T. Mukoyama, K. Taniguchi, and H. Adachi, X-Ray Emission in Molecules. J. Kawai, DV-X( Calculation of X-Ray Emission Spectra. S. Yamashita, M. Fujiwara, Y. Kato, T. Yamaguchi, H. Wakita, and H. Adachi, X-Ray Absorption Near Edge Structure Study and DV-X( Calculations on Some Square-Planar Copper(II) Complexes with Macrocyclic Ligands. E. Hartman and C. Lauterbach, Scattered-Wave Description of Inner-Shell Processes in Small Molecules andClusters. M. Uda, T. Yamamoto, and T. Takenaga, Resonant Orbital Rearrangement During F 1s Ionization or Decay Process. Z. Kovacs, L. Kover, and H. Adachi, Charge Transfer in Al-Ni Alloys: A Spin-Selective Study. G. Paragi, I.K. Gyemant, and Z. Varga, Core-Electron Binding Energy Shifts in Aluminium. K. Ogasawara, I. Tanaka, and H. Adachi, Analysis or Core-Hole Effect in Cation L<->2,3-Edge of MgO, (-Al<->2 O<->3 and SiO<->2 Based on DV-X( Cluster Calculations. M. Uda, Concluding Remarks. Subject Index.

巻冊次

v. 30 ISBN 9780120348305

内容説明

This volume is based on a symposium in honor of Professor Ingvar Lindgren. It includes a contribution by Dr. William D. Phillips, who was awarded the 1997 Nobel Prize in the field of physics for work on the development of methods to cool and trap atoms with laser light. Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

目次

Contributors. Preface. C. Nordling, Four Decades of Atomic Physics. N.F. Ramsey, Spectroscopy with Highly Coherent Radiation. W.D. Phillips, Atoms in Optical Lattices: Cooling, Trapping and Squeezing Atoms with Light. D.J. Wineland, C. Monroe, D.M. Meekhof, B.E. King, D. Leibfried, W.M. Itano, J.C Bergquist, D. Berkeland, J.J. Bollinger and J. Miller, Coherent Quantum State Manipulation of Trapped Atomic Ions. J.T. Hoffges, H.W. Baldauf, T. Eichler, S.R. Helmfrid and H. Walther, Resonance Fluorescence of a Single Ion. P.J. Mohr, Quantum Electrodynamics and the Fundamental Constants. V.W Hughes, High Precision Spectroscopy of Positronium and Muonium. G. Soff, T. Beier, M. Greiner, H. Persson, and G. Plunien, Quantum Electrodynamics of Strong Fields: Status and Perspectives. U.S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, State-Specific Multi-Reference Coupled Cluster Formulations: Two Paradigms. W. Greiner, Correlations in the Vacuum. S. Svanberg, High-Power Lasers and Their Applications. A. Rosen, A Periodic Table in Three Dimensions: A Sightseeing Tour in the Nanometer World. B. Fricke, J. Anton, K. Schulze, W.E. Sepp, and P. Kurpick, Relativistic and Dynamic Contributions in Ion-Atom and Ion Solid Collisions. S. Svanberg and U. Berzinsh, Atomic Radiative Lifetimes Measured by Pulsed Laser Spectroscopy in the UV/VUV Spectral Region. Y. Zou, T. Brage, and I. Martinsson, A Theoretical and Experimental Study of the Quartet System of B I. D. Hanstorp, C. Haeffler, A.K. Klinkmuller, U. Ljungblad, U. Berzinsh, I.Y. Kiyan, D.J. Pegg, Two Electron Dynamics in Photodetachment. J.R. Persson, Collinear Laser Spectroscopy on Radioactive Isotopes. A-M Martinson-Pendrill, M.G.H. Gustavsson, Four Decades of Hyperfine Anomalies. C. Ekstrom, Spins and Moments of Nuclei Far from Stability Determined by On-line Atomic-Beam Techniques. H. Persson, S. Salomonson, and P. Sunnergren, Regularization Corrections to the Partial-Wave Renomalization Procedure. L. Labzowsky and M.A. Tokman, The Reference State Coulomb-Breit QED Corrections for the Few-Electron Highly Charged Ions. P-O. Lowdin, Some Aspects on the Bloch-Lindgren Equation and a Comparison with the Partitioning Technique. J. Sucher, What is the Force Between Electrons. L.R. Pendrill and L. Robertson, Atomic Physics and the Laser Metrology of Time and Length. H. Rubinsztein-Dunlop, T.A. Nieminen, M.E.J. Friese, and N.R. Heckenberg, Optical Trapping of Absorbing Particles. Index.

巻冊次

v. 34 ISBN 9780120348343

内容説明

Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.

目次

D. Craig, A Journey with Good Companions. D.E. Ellis and D. Guenzburger, The Discrete Variational Method in Density Functional Theory and its Applications to Large Molecules and Solid-State Systems. C.D. Sherrill and H.F. Schaefer III, The Configuration Interaction Method: Advances in Highly Correlated Approaches. D.E. Bernholdt and R.J. Bartlett, A Critical Assessment of Multireference-Fock Space CCSD and Perturbative Third Order Triples Approximations for Photoelectron Sprectra and Quasidegenerate Potential Energy Surfaces. P. Piecuch and R.J. Bartlett, EOMXCC: A New Coupled-Cluster Method for Electronic Excited States.

巻冊次

v. 43 ISBN 9780120348435

内容説明

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

目次

Preface Local and nonlocal potential functions in Density Functional Theory Density functional approach to the mnay-body problem: key concepts and exact functionals Electronic structure and chemical reactivity: density functional and information theoretic perspectives Differentiability in density-functional theory Kramers Pairs in Configuration Interaction Comment from experimental results on gWas H2 observed in solid H2 A theoretical answer (H. U. Suter, B. Engels and S. Lunell, Adv. Quantum Chem. 40 (2001) 133) Index

巻冊次

v. 49 ISBN 9780120348497

内容説明

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics that include an extended and in depth discussion on the calculation of analytical first derivatives of the energy in a similarity transformed equation of motion couples cluster method.

目次

1. Analytical Energy Gradients for Excited-State Coupled-Cluster methods: Automated Algebraic Derivation of First Derivatives for Equation-of-Motion Coupled-Cluster and Similarity Transformed Equation-of-Motion Coupled-Cluster. 2. Autoionizing States of Atoms Calculated Using Generalized Sturmians. 3. Mathematical Elements of Quantum Electronic Density Functions. 4. Quantum Monte Carlo: Theory and Application to Molecular Systems. 5. From Fischer Projections to Quantum Mechanics of Tetrahedral Molecules: New Perspectives in Chirality. 6. On the canonical formulation of electrodynamics and wave mechanics. 7. Stopping Power: What's Next?

巻冊次

v. 51 ISBN 9780120348510

内容説明

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Pade transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description.

目次

1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods (P.-D. Fan, P. Piecuch). 2. Angular Momentum Diagrams (P. Wormer, J. Paldus). 3. Chemical Graph Theory - The Mathematical Connection (I. Gutman). 4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives (A. Oliferenko). 5. Fast Pade Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy (D. Belkic). 6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Molecules and Reactive Systems (R. Nalewajski).

巻冊次

v. 56 ISBN 9780123747808

内容説明

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

目次

1. Multi-Reference and Spin-Orbit Calculations on Photodissociations of Hydrocarbon Halides Prof. Ya-Jun Liu* and Prof. Wei-Hai Fang 2. Quantum Linear Superposition Theory for Chemical Processes: A generalized electronic diabatic approach . Prof. Orlando Tapia-Olivares 3. Exact Signal-Noise Separation by Froissart Doublets in Fast Pade Transform for Magnetic Resonance Spectroscopy Prof. Dzevad Belkic 4. Reflections on formal Density Functional Theory Marcel Nooijen 5. Multiple, Localized and Delocalized/Conjugated Bonds in the Orbita Communication Theory of Molecular Systems Roman F. Nalewajski 6. Quantum-Mechanical Methods for Loss-Excitation and Loss-Ionization in Fast Ion-Atom Collisions Prof. Dzevad Belkic

巻冊次

v. 61 ISBN 9780123860132

内容説明

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

目次

1. Bond Differentiation and Orbital Decoupling in the Orbital Communication Theory of the Chemical Bond - Roman F. Nalewajski, Dariusz Szczepanik and Janusz Mrozek 2. Quantum States for Quantum Measurements - O.Tapia 3. Molecular Properties through Polarizable Embedding - Jogvan Magnus Olsen, Jacob Kongsted 4. Parametric Analysis of Time Signals and Spectra from Perspectives of Quantum Physics and Chemistry - D?zevad Belki 5. Quantum correlation e_ects in electron dynamics in molecular wires and solar cells: The nonequilibrium Green's function approach - Grigory Kolesov and Yuri Dahnovsky 6. Electron Impact Inner-Shell Ionization of Atoms - A. K. Fazlul Haque, M. Alfaz Uddin, M. Shahjahan, M. Rashid Talukder, Arun K. Basak, Bidhan C. Saha

巻冊次

v. 62 ISBN 9780123864772

内容説明

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

目次

1. Molecular Quantum Electrodynamics of Radiation-Induced Intermolecular Forces - A Salam 2. State- And Property-Specific Quantum Chemistry, - Cleanthes A. Nicolaides 3. Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules and Nucleotide Fragments - Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz 4. Rotations of Asymmetric Molecules and the Hydrogen Atom in Free and Confined Configurations - Ricardo Mendez-Fragosoa, Eugenio Ley-Koo 5. Mean Excitation Energies for Biomolecules: Glycine to DNA - Stephan P. A. Sauer, Jens Oddershede, and John R. Sabin 6. High-Resolution Signal Processing in Magnetic Resonance Spectroscopy for Early Cancer Diagnostics - D?zevad Belkic and Karen Belki

巻冊次

v. 64 ISBN 9780123964984

内容説明

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

目次

Recent advances in the Coupled-cluster analytical derivatives theory for molecules in solution described within the Polarizable Continuum Model (PCM) Roberto Cammi Ultrafast manipulation of Raman transitions and prevention of decoherence using chirped pulses and optical frequency combs Svetlana Malanovskaya, Tom Collins and Vishesha Patel Energy Landscapes in Boron Chemistry: Bottom-Top Approach towards Design of Novel Molecular Architectures Jose Maria Oliva Enrich Perspectives on the Reaction Force Peter Politzer, Alejandro Toro-Labbe, Soledad Gutierrez-Oliva and Jane S. Murray Quantum Chemistry in Functional Inorganic Materials Taku Onishi Electronic and spin structures of the CaMn4O5(H2O)4 cluster in OEC of PSII refined to 1.9 A X-ray resolution Kizashi Yamaguchi

巻冊次

v. 66 ISBN 9780124080997

内容説明

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

目次

Review of Off-Diagonal Long-Range Order (ODLRO) and High Temperature Superconductivity from Repulsive Electronic Correlations Lawrence J. Dunne and Erkki J. Brandas Conundrums in Chemical Physics Dennis Caldwell Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method: Theory, Code Implementation, and Applications to Chemical Dynamics Christopher Stopera, Thomas V. Grimes, Patrick M. McLaurin, Austin Privett and Jorge A. Morales A Unified Framework for the Polarizable Embedding and Continuum Methods within Multiconfigurational Self-Consistent Field Theory Nanna H. List, Hans Jorgen Aa. Jensen, Jacob Kongsted and Erik D. Hedegard

巻冊次

v. 70 ISBN 9780128018910

内容説明

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes.

目次

Electronic Structure Calculations for Antiferromagnetism of Cuprates Using SIWB Method for Anions in DV and a Density Functional Theory Confirming from Finite Element Method Kimichika Fukushima Quantum Chemistry In Proton Conductors: Mechanism Elucidation and Materials Design Taku Onishi Time-Dependent Treatment of Molecular Processes Yngve OEhrn Stretching and Breaking of Chemical Bonds, Correlation of Electrons, and Radical Properties of Covalent Species Elena Sheka Mechanistic Radiobiological Models for Repair of Cellular Radiation Damage Dzevad Belkic and Karen Belkic Molecular Integrals for Exponential-Type Orbitals Using Hyperspherical Harmonics James Emil Avery and John Scales Avery Large Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation. Theoretical System Models of the Oxygen Evolving Complex of Photosystem II Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasufumi Umena, Keisuke Kawakami, Nobuo Kamiya, Jian-Ren Shen, Takahito Nakajima and Kizashi Yamaguchi

巻冊次

v. 74 ISBN 9780128099889

内容説明

Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids.

目次

1. Per-Olov Loewdin 2. From Numerical Orbitals to Analytical Ones and Back 3. The Time-Dependent Variational Principal in Quantum Mechanics and Its Application 4. Specifics on the Scientific Legacy of Per-Olov Loewdin 5. Time-Dependent Perturbation Theory with Application to Atomic Systems 6. Quantum Partitioning Methods for Few-Atom and Many-Atom Dynamics 7. Vibrational Quantum Squeezing Induced by Inelastic Collisions 8. Resonances in the Continuum, Field-Induced Nonstationary States, and the State- and Property-Specific Treatment of the Many-Electron Problem 9. High-Temperature Superconductivity in Strongly Correlated Electronic Systems 10. Quantum Chemistry and Superconductors 11. State-Quantum-Chemistry Set in a Photonic Framework 12. Quantum Chemistry with Thermodynamic Condition. A Journey into the Supercritical Region and Approaching the Critical Point 13. Electron Propagator Theory: Foundations and Predictions 14. Cognition of Learning and Memory: What Have Loewdin's Orthogonalizations Got to Do With That? 15. Ab Initio Complex Potential Energy Surfaces From Standard Quantum Chemistry Packages 16. High-Resolution Quantum-Mechanical Signal Processing for in vivo NMR Spectroscopy

巻冊次

v. 75 ISBN 9780128128886

内容説明

Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world's leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron-Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters.

目次

1. Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems Barak Hirshberg and R. Benny Gerber 2. Electron-Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters Isidore Last and Joshua Jortner 3. Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles Stine T. Olsen, Asbjorn Bols, Thorsten Hansen and Kurt V. Mikkelsen 4. Criterion for the Validity of D'Alembert's Equations of Motion John W. Perram 5. A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters Adam P. Ashwell, Mark A. Ratner and George C. Schatz 6. Switching Activity of Allosteric Modulators Controlled by a Cluster of Residues Forming a Pressure Point in the mGluR5 GPCR: A Computational Investigation Michael Sabio and Sid Topiol 7. Singlet Fission: Optimization of Chromophore Dimer Geometry Eric A. Buchanan, Zdenek Havlas and Josef Michl 8. Continuum Contributions to Dipole Oscillator-Strength Sum Rules for Hydrogen in Finite Basis Sets Jens Oddershede, John F. Ogilvie, Stephan P.A. Sauer and John R. Sabin 9. Features of Nearly Spherical Electronic Systems Jan Linderberg

巻冊次

v. 77 ISBN 9780128137109

内容説明

Advances in Quantum Chemistry, Volume 77, presents surveys of current topics in this rapidly developing field, one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. It features detailed reviews written by leading international researchers, with this release focusing on topics such as Per-Olov Loewdin's Impact on a 'Lost Son', Electron impact ionization cross sections for inner L- and M-subshells of atomic targets at relativistic energies, Aromaticity Revisited, Electron-atom and electron-molecule resonances, Precise Born-Oppenheimer potentials of the excited states of H_2 using explicitly correlated exponential functions, and more.

目次

1. Per-Olov Loewdin's Impact on a "Lost Son" Michael Hehenberger 2. Consequences of EPR-Proton Qubits Populating DNA W. Grant Cooper 3. Electron-Impact Ionization Cross Sections for Inner L- and M-Subshells of Atomic Targets at Relativistic Energies Abul K.F. Haque, Malik Maaza, Md. M. Haque, Md. Atiqur R. Patoary, Md. Alfaz Uddin, Md. Ismail Hossain, Md. Selim Mahbub, Arun K. Basak and Bidhan C. Saha 4. Aromaticity Revisited Milan Randic 5. The Series Solution Method in Quantum Chemistry for Three-Particle Systems Hazel Cox and Adam L. Baskerville 6. Adiabatic Passage Control Methods for Ultracold Alkali Atoms and Molecules Using Chirped Laser Pulses and Optical Frequency Combs Gengyuan Liu and Svetlana A. Malinovskaya 7. Dipole Sum Rules of an Endohedral Confined Hydrogen Atom: Effects of the Cavity Discontinuity Remigio Cabrera-Trujillo and Jens Oddershede 8. Electron-Atom and Electron-Molecule Resonances: Some Theoretical Approaches Using Complex Scaled Multiconfigurational Methods Kousik Samanta, Tsednee Tsogbayar, Song Bin Zhang and Danny L. Yeager 9. The Hydrogen-Atom Problem and Coulomb Sturmian Functions in Spheroidal Coordinates Tamaz Kereselidze and John F. Ogilvie

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詳細情報

• NII書誌ID(NCID): BA00658464
• ISBN:
  • 0120348055
  • 0120348063
  • 0120348071
  • 012034808X
  • 0120348098
  • 0120348101
  • 012034811X
  • 0120348128
  • 0120348136
  • 0120348144
  • 0120348152
  • 0120348160
  • 0120348179
  • 0120348187
  • 0120348195
  • 0120348209
  • 0120348217
  • 0120348225
  • 0120348233
  • 0120348241
  • 012034825X
  • 0120348268
  • 0120348276
  • 0120348284
  • 0120348292
  • 0120348306
  • 0120348349
  • 0120348438
  • 0120348497
  • 0120348519
  • 9780123747808
  • 9780123860132
  • 9780123864772
  • 9780123964984
  • 9780124080997
  • 9780128018910
  • 9780128099889
  • 9780128128886
  • 9780128137109
• LCCN: 64008029
• 出版国コード: us
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: New York ; Tokyo
• ページ数/冊数: v.
• 大きさ: 24 cm
• 分類:
  • DC19 : 545
  • NDC7 : 431.19